: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Molecular imprinting technology (MIT), often described as a method of making a molecular lock to match a molecular key, is a technique for the creation of molecularly imprinted polymers (MIPs) with tailor-made binding sites complementary to the template molecules in shape, size and functional groups. Owing to their unique features of structure predictability, recognition specificity and application universality, MIPs have found a wide range of applications in various fields. Herein, we propose to comprehensively review the recent advances in molecular imprinting including versatile perspectives and applications, concerning novel preparation technologies and strategies of MIT, and highlight the applications of MIPs. The fundamentals of MIPs involving essential elements, preparation procedures and characterization methods are briefly outlined. Smart MIT for MIPs is especially highlighted including ingenious MIT (surface imprinting, nanoimprinting, etc.), special strategies of MIT (dummy imprinting, segment imprinting, etc.) and stimuli-responsive MIT (single/dual/multi-responsive technology). By virtue of smart MIT, new formatted MIPs gain popularity for versatile applications, including sample pretreatment/chromatographic separation (solid phase extraction, monolithic column chromatography, etc.) and chemical/biological sensing (electrochemical sensing, fluorescence sensing, etc.). Finally, we propose the remaining challenges and future perspectives to accelerate the development of MIT, and to utilize it for further developing versatile MIPs with a wide range of applications (650 references).

http://ir.yic.ac.cn/bitstream/133337/17045/1/Molecular%20imprinting%20perspectives%20and%20applications.pdf

Molecular imprinting: perspectives and applications

Molecular imprinting technology (MIT) concerns formation of selective sites in a polymer matrix with the memory of a template. Recently, molecularly imprinted polymers (MIPs) have aroused extensive attention and been widely applied in many fields, such as solid-phase extraction, chemical sensors and artificial antibodies owing to their desired selectivity, physical robustness, thermal stability, as well as low cost and easy preparation. With the rapid development of MIT as a research hotspot, it faces a number of challenges, involving biological macromolecule imprinting, heterogeneous binding sites, template leakage, incompatibility with aqueous media, low binding capacity and slow mass transfer, which restricts its applications in various aspects. This critical review briefly reviews the current status of MIT, particular emphasis on significant progresses of novel imprinting methods, some challenges and effective strategies for MIT, and highlighted applications of MIPs. Finally, some significant attempts in further developing MIT are also proposed (236 references).

http://ir.yic.ac.cn/bitstream/133337/4853/1/Recent%20advances%20in%20molecular%20imprinting%20technology%20current%20status%2c%20challenges%20and%20highlighted%20applications.pdf

Recent advances in molecular imprinting technology: current status, challenges and highlighted applications

https://iopscience.iop.org/article/10.1088/1468-6996/16/2/023501/pdf

Recent progress on magnetic iron oxide nanoparticles: synthesis, surface functional strategies and biomedical applications.

Composite Photocatalysts Nan Zhang,†,‡ Min-Quan Yang,†,‡ Siqi Liu,†,‡ Yugang Sun,* and Yi-Jun Xu*,†,‡ †State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, P.R. China ‡College of Chemistry, New Campus, Fuzhou University, Fuzhou 350108, P.R. China Center for Nanoscale Materials, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, Illinois 60439, United States

Waltzing with the Versatile Platform of Graphene to Synthesize Composite Photocatalysts.

A novel nanocarrier of magnetic Fe3O4–graphene nanocomposites (MGNs) was proposed as an effective drug delivery system for cancer treatment. The nanocarrier was synthesized by covalently attaching modified Fe3O4 nanoparticles onto water-soluble graphene sheets via the formation of an amide bond with the aid of 1-ethyl-3-(3-dimethyaminopropyl) carbodiimide. The obtained MGNs exhibited excellent dispersibility and stability in aqueous solution and they also exhibited superparamagnetic properties with a saturation magnetization of 23.096 emu g−1. An efficient loading of 5-fluorouracil (5-FU) on MGNs as high as 0.35 mg mg−1 was obtained. Furthermore, the in vitro drug release of 5-FU was examined in pH 6.9 and pH 4.0 buffers at 37 °C, and showed strong pH dependence. Transmission electron microscope observations revealed that MGNs can be internalized efficiently by HepG2 cells. More importantly, the cytotoxicity evaluation shows that the resulting MGNs exhibit excellent biocompatibility. The as-prepared nanocarrier system combined the advantages of the superparamagnetic iron oxide nanoparticles and water-soluble graphene sheets, which will find many potential applications in biomedicine and biomaterials.

Magnetic Fe3O4–graphene composites as targeted drug nanocarriers for pH-activated release

Selective recognition and removal of chlorophenols from aqueous solution using molecularly imprinted polymer prepared by reversible addition-fragmentation chain transfer polymerization.

Selective recognition of veterinary drugs residues by artificial antibodies designed using a computational approach.

Effective removal of rhodamine B from contaminated water using non-covalent imprinted microspheres designed by computational approach

First principles calculations of quantum dots (QDs)/graphene (QDs/GR) hybrid nanomaterials were performed to investigate the interfacial electron–hole separation process at the atomistic level for verifying the tentative mechanism and unveiling the functionalities endowed by the intersubunit electron transfer. Our calculated results unveil the intersubunit electron transfer mechanism of QDs/GR nanomaterials: upon visible light adsorption, the ground electron of CdS QD in nanomaterials is first promoted to the excitated state, which then injects into the conduction band of graphene and transports along graphene layer through π* orbitals to achieve interfacial electron–hole separation. Adiabatic and nonadiabatic methods are used to estimate the electron transfer time at the heterogeneous interface from CdS QD to graphene. Our findings suggest a new route to facilitate the design of QDs@GR based nanodevices.

Pengfei Jin

Papers

Magnetic Fe3O4–graphene composites as targeted drug nanocarriers for pH-activated release

Selective recognition and removal of chlorophenols from aqueous solution using molecularly imprinted polymer prepared by reversible addition-fragmentation chain transfer polymerization.

Selective recognition of veterinary drugs residues by artificial antibodies designed using a computational approach.

Effective removal of rhodamine B from contaminated water using non-covalent imprinted microspheres designed by computational approach

Intersubunit Electron Transfer (IET) in Quantum Dots/Graphene Complex: What Features Does IET Endow the Complex with?